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JQ4
JQ4
表記:(1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
組成式:C11 H21 N O4 S
SMILES:C21(C(C(CC)O)N(S(C)(=O)=O)C(CC1)CC2)O
InChi:InChI=1S/C11H21NO4S/c1-3-9(13)10-11(14)6-4-8(5-7-11)12(10)17(2,15)16/h8-10,13-14H,3-7H2,1-2H3/t8-,9-,10-,11-/m0/s1
定義日:2018-09-12
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
JQ7
JQ7
表記:2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide
組成式:C10 H12 N2 O4 S
SMILES:c1cccc2c1C(CN(CC(N)=O)S2(=O)=O)O
InChi:InChI=1S/C10H12N2O4S/c11-10(14)6-12-5-8(13)7-3-1-2-4-9(7)17(12,15)16/h1-4,8,13H,5-6H2,(H2,11,14)/t8-/m0/s1
定義日:2018-09-12
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide
JQA
JQA
表記:(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one
組成式:C16 H20 N2 O2
SMILES:N1CC4C2C(CCC1C2)N(Cc3ccccc3)C(=O)O4
InChi:InChI=1S/C16H20N2O2/c19-16-18(10-11-4-2-1-3-5-11)14-7-6-12-8-13(14)15(20-16)9-17-12/h1-5,12-15,17H,6-10H2/t12-,13-,14-,15+/m1/s1
定義日:2018-09-12
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one
JQD
JQD
表記:(6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
組成式:C14 H16 N2 O3
SMILES:C2N4N(C3c1ccc(OC)cc1OCC23)CCC4=O
InChi:InChI=1S/C14H16N2O3/c1-18-10-2-3-11-12(6-10)19-8-9-7-16-13(17)4-5-15(16)14(9)11/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-,14-/m1/s1
定義日:2018-09-12
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
AY2
AY2
表記:~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
組成式:C25 H23 N3 O4
SMILES:CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4ccn(C)n4)C(C)=O
InChi:InChI=1S/C25H23N3O4/c1-4-31-23-8-7-17(16(2)29)15-21(23)18-12-19(22-9-10-28(3)27-22)14-20(13-18)26-25(30)24-6-5-11-32-24/h5-15H,4H2,1-3H3,(H,26,30)
定義日:2017-08-30
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
B0E
B0E
表記:1,3-bis(oxidanyl)benzo[c]chromen-6-one
組成式:C13 H8 O4
SMILES:Oc1cc(O)c2c(OC(=O)c3ccccc23)c1
InChi:InChI=1S/C13H8O4/c14-7-5-10(15)12-8-3-1-2-4-9(8)13(16)17-11(12)6-7/h1-6,14-15H
定義日:2017-08-31
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:1,3-bis(oxidanyl)benzo[c]chromen-6-one
B4T
B4T
表記:mono-PEGylated sulfonatocalix[4]arene
組成式:C63 H94 O33 S4
SMILES:O=S(O)(=O)c1cc3c(c(c1)Cc2cc(cc(c2O)Cc5c(c(Cc4c(c(C3)cc(S(=O)(O)=O)c4)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc(S(O)(=O)=O)c5)O)S(O)(=O)=O)O
InChi:InChI=1S/C63H94O33S4/c1-79-2-3-80-4-5-81-6-7-82-8-9-83-10-11-84-12-13-85-14-15-86-16-17-87-18-19-88-20-21-89-22-23-90-24-25-91-26-27-92-28-29-93-30-31-94-32-33-95-34-35-96-63-54-38-52-44-57(98(70,71)72)42-50(61(52)65)36-48-40-56(97(67,68)69)41-49(60(48)64)37-51-43-58(99(73,74)75)45-53(62(51)66)39-55(63)47-59(46-54)100(76,77)78/h40-47,64-66H,2-39H2,1H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
定義日:2017-09-14
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:25-[(2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-heptadecaoxadopentacontan-52-yl)oxy]-26,27,28-trihydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
B4X
B4X
表記:di-PEGylated sulfonatocalix[4]arene
組成式:C82 H132 O42 S4
SMILES:COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[S](O)(=O)=O)c3O)[S](O)(=O)=O
InChi:InChI=1S/C82H132O42S4/c1-97-3-5-99-7-9-101-11-13-103-15-17-105-19-21-107-23-25-109-27-29-111-31-33-113-35-37-115-39-41-117-43-45-119-47-49-121-51-53-123-81-71-55-67-59-75(125(85,86)87)61-69(79(67)83)57-73-65-78(128(94,95)96)66-74(58-70-62-76(126(88,89)90)60-68(80(70)84)56-72(81)64-77(63-71)127(91,92)93)82(73)124-54-52-122-50-48-120-46-44-118-42-40-116-38-36-114-34-32-112-30-28-110-26-24-108-22-20-106-18-16-104-14-12-102-10-8-100-6-4-98-2/h59-66,83-84H,3-58H2,1-2H3,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)
定義日:2017-09-14
最終更新日:2018-10-05
公開日:2018-10-10
B5B
B5B
表記:1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole
組成式:C19 H24 N4
SMILES:CC(C)Cc1n(CCCn2ccnc2)cnc1c3ccccc3
InChi:InChI=1S/C19H24N4/c1-16(2)13-18-19(17-7-4-3-5-8-17)21-15-23(18)11-6-10-22-12-9-20-14-22/h3-5,7-9,12,14-16H,6,10-11,13H2,1-2H3
定義日:2017-09-13
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole
CXJ
CXJ
表記:(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
組成式:C8 H6 F2 O3
SMILES:c1c(cc(F)cc1C(C(O)=O)O)F
InChi:InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1
定義日:2017-10-05
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
D0G
D0G
表記:(14S)-14-methylhexadecanoic acid
組成式:C17 H34 O2
SMILES:C(CCCCCCCCCCC(C)CC)CC(O)=O
InChi:InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1
定義日:2017-10-11
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:(14S)-14-methylhexadecanoic acid
D3B
D3B
表記:1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
組成式:C15 H17 N3 O4 S
SMILES:Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)c1
InChi:InChI=1S/C15H17N3O4S/c1-9-3-4-10(2)12(7-9)17-15(20)18-13-8-11(23(16,21)22)5-6-14(13)19/h3-8,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
定義日:2017-12-15
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
DSJ
DSJ
表記:1-(4-amino-2-hydroxyphenyl)ethan-1-one
組成式:C8 H9 N O2
SMILES:c1(O)cc(ccc1C(=O)C)N
InChi:InChI=1S/C8H9NO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,9H2,1H3
定義日:2017-11-02
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:1-(4-amino-2-hydroxyphenyl)ethan-1-one
E7Z
E7Z
表記:1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic acid
組成式:C7 H7 N O4
SMILES:CN1C=C(O)C(=O)C=C1C(O)=O
InChi:InChI=1S/C7H7NO4/c1-8-3-6(10)5(9)2-4(8)7(11)12/h2-3,10H,1H3,(H,11,12)
定義日:2018-02-27
最終更新日:2018-10-05
公開日:2018-10-10
識別子（ID）:1-methyl-5-oxidanyl-4-oxidanylidene-pyridine-2-carboxylic acid
HJ4
HJ4
表記:(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
組成式:C32 H41 N O2
SMILES:C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O
InChi:InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1
定義日:2018-07-03
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
HJJ
HJJ
表記:4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
組成式:C21 H22 O4
SMILES:c1(c3c(cc2OC(C=Cc12)=O)occ3)OCC=C(/C)CC/C=C(C)C
InChi:InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
定義日:2018-07-05
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
G7T
G7T
表記:~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide
組成式:C26 H24 F4 N6 O2
SMILES:CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14
InChi:InChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33)
定義日:2018-09-04
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide
G7W
G7W
表記:(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide
組成式:C25 H20 F4 N6 O2
SMILES:CC(C)n1nc(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14
InChi:InChI=1S/C25H20F4N6O2/c1-13(2)35-24-21(23(30)31-12-32-24)22(34-35)14-3-6-16(7-4-14)33-20(37)10-9-19(36)15-5-8-18(26)17(11-15)25(27,28)29/h3-13H,1-2H3,(H,33,37)(H2,30,31,32)/b10-9+
定義日:2018-09-04
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide
GKP
GKP
表記:(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
組成式:C22 H18 O12
SMILES:c1c(cc(c(c1)O)O)[C@H]=CC(=O)OC(C(=O)O)C(OC([C@H]=[C@H]c2ccc(c(c2)O)O)=O)C(=O)O
InChi:InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
定義日:2018-05-24
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
H94
H94
表記:6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile
組成式:C19 H16 F6 N6 O2
SMILES:c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O
InChi:InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1
定義日:2018-06-18
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile
9OF
9OF
表記:8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine
組成式:C15 H17 N3 O
SMILES:c23c(c1ccc(cc1CC2(C)C)OC)ncnc3N
InChi:InChI=1S/C15H17N3O/c1-15(2)7-9-6-10(19-3)4-5-11(9)13-12(15)14(16)18-8-17-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18)
定義日:2018-06-14
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine
9OL
9OL
表記:5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
組成式:C21 H26 N4
SMILES:c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)C(C4)(C)C
InChi:InChI=1S/C21H26N4/c1-13(14-6-8-23-9-7-14)15-4-5-17-16(10-15)11-21(2,3)18-19(17)24-12-25-20(18)22/h4-5,10,12,14,23H,1,6-9,11H2,2-3H3,(H2,22,24,25)
定義日:2018-06-14
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
BY5
BY5
表記:(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid
組成式:C9 H5 F3 O2 S
SMILES:OC(=O)C(S)=Cc1c(F)ccc(F)c1F
InChi:InChI=1S/C9H5F3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
定義日:2017-10-30
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid
C0W
C0W
表記:(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid
組成式:C11 H8 O2 S2
SMILES:OC(=O)C(S)=Cc1csc2ccccc12
InChi:InChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5-
定義日:2017-11-04
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid
C3W
C3W
表記:4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
組成式:C12 H12 F N O4
SMILES:CN(Cc1ccc(F)cc1)C(=O)CC(=O)C(O)=O
InChi:InChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)
定義日:2017-11-10
最終更新日:2018-09-28
公開日:2018-10-03
識別子（ID）:4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid

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件を2024-10-30に公開中

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